2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride

C12H14ClN3O3S — CID 82921534

IUPAC2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCc1cc(OCc2nncn2C)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H14ClN3O3S/c1-8-4-10(5-9(2)12(8)20(13,17)18)19-6-11-15-14-7-16(11)3/h4-5,7H,6H2,1-3H3
InChIKeyLFNNOMBJXKKXNB-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.94
Rot. Bonds4

About 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride

2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride (PubChem CID 82921534) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
PubChem CID82921534
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCc1cc(OCc2nncn2C)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H14ClN3O3S/c1-8-4-10(5-9(2)12(8)20(13,17)18)19-6-11-15-14-7-16(11)3/h4-5,7H,6H2,1-3H3
InChIKeyLFNNOMBJXKKXNB-UHFFFAOYSA-N
XLogP1.94
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride (CID 82921534) is 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride is Cc1cc(OCc2nncn2C)cc(C)c1S(=O)(=O)Cl.
What is the InChIKey of 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is LFNNOMBJXKKXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-8-4-10(5-9(2)12(8)20(13,17)18)19-6-11-15-14-7-16(11)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride?
2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 315.78 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82921534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).